(3-chloro-4-methoxyphenyl) 4-acetylbenzoate

C16H13ClO4 — CID 21024683

IUPAC(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
SMILESCOc1ccc(OC(=O)c2ccc(C(C)=O)cc2)cc1Cl
InChIInChI=1S/C16H13ClO4/c1-10(18)11-3-5-12(6-4-11)16(19)21-13-7-8-15(20-2)14(17)9-13/h3-9H,1-2H3
InChIKeyIGAATLPYFLBTQH-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.77
Rot. Bonds4

About (3-chloro-4-methoxyphenyl) 4-acetylbenzoate

(3-chloro-4-methoxyphenyl) 4-acetylbenzoate (PubChem CID 21024683) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl) 4-acetylbenzoate.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
PubChem CID21024683
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
SMILESCOc1ccc(OC(=O)c2ccc(C(C)=O)cc2)cc1Cl
InChIInChI=1S/C16H13ClO4/c1-10(18)11-3-5-12(6-4-11)16(19)21-13-7-8-15(20-2)14(17)9-13/h3-9H,1-2H3
InChIKeyIGAATLPYFLBTQH-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
1-(4-acetylphenyl)-3-(3-chloro-4-methoxyphenyl)urea
CID 17265364
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
CID 143457170

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl) 4-acetylbenzoate?
The IUPAC name of (3-chloro-4-methoxyphenyl) 4-acetylbenzoate (CID 21024683) is (3-chloro-4-methoxyphenyl) 4-acetylbenzoate.
What is the SMILES notation for (3-chloro-4-methoxyphenyl) 4-acetylbenzoate?
The canonical SMILES for (3-chloro-4-methoxyphenyl) 4-acetylbenzoate is COc1ccc(OC(=O)c2ccc(C(C)=O)cc2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl) 4-acetylbenzoate?
The InChIKey is IGAATLPYFLBTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-10(18)11-3-5-12(6-4-11)16(19)21-13-7-8-15(20-2)14(17)9-13/h3-9H,1-2H3.
What are the key properties of (3-chloro-4-methoxyphenyl) 4-acetylbenzoate?
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate has a molecular weight of 304.73 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl) 4-acetylbenzoate is sourced from PubChem (CID 21024683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).